ditert-butyl 2-[3-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate

C35H52O9 — CID 90656002

IUPACditert-butyl 2-[3-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate
SMILESCC(C)CC(CC(=O)OCC1(CO)C/C(=C\c2cccc(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C(=O)O1)CC(C)C
InChIInChI=1S/C35H52O9/c1-22(2)14-25(15-23(3)4)18-28(37)41-21-35(20-36)19-27(30(38)44-35)17-24-12-11-13-26(16-24)29(31(39)42-33(5,6)7)32(40)43-34(8,9)10/h11-13,16-17,22-23,25,29,36H,14-15,18-21H2,1-10H3/b27-17+
InChIKeyFVFPUXPUIUZWKX-WPWMEQJKSA-N
MW616.79 g/mol
LogP6.16
Rot. Bonds13

About ditert-butyl 2-[3-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate

ditert-butyl 2-[3-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate (PubChem CID 90656002) has the molecular formula C35H52O9 and a molecular weight of 616.79 g/mol. Its IUPAC name is ditert-butyl 2-[3-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[3-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate
PubChem CID90656002
Molecular FormulaC35H52O9
Molecular Weight616.79 g/mol
Exact Mass616.36
IUPAC Nameditert-butyl 2-[3-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate
SMILESCC(C)CC(CC(=O)OCC1(CO)C/C(=C\c2cccc(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C(=O)O1)CC(C)C
InChIInChI=1S/C35H52O9/c1-22(2)14-25(15-23(3)4)18-28(37)41-21-35(20-36)19-27(30(38)44-35)17-24-12-11-13-26(16-24)29(31(39)42-33(5,6)7)32(40)43-34(8,9)10/h11-13,16-17,22-23,25,29,36H,14-15,18-21H2,1-10H3/b27-17+
InChIKeyFVFPUXPUIUZWKX-WPWMEQJKSA-N
XLogP6.16
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[3-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate?
The IUPAC name of ditert-butyl 2-[3-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate (CID 90656002) is ditert-butyl 2-[3-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[3-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[3-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate is CC(C)CC(CC(=O)OCC1(CO)C/C(=C\c2cccc(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C(=O)O1)CC(C)C.
What is the InChIKey of ditert-butyl 2-[3-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate?
The InChIKey is FVFPUXPUIUZWKX-WPWMEQJKSA-N. The full InChI is InChI=1S/C35H52O9/c1-22(2)14-25(15-23(3)4)18-28(37)41-21-35(20-36)19-27(30(38)44-35)17-24-12-11-13-26(16-24)29(31(39)42-33(5,6)7)32(40)43-34(8,9)10/h11-13,16-17,22-23,25,29,36H,14-15,18-21H2,1-10H3/b27-17+.
What are the key properties of ditert-butyl 2-[3-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate?
ditert-butyl 2-[3-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate has a molecular weight of 616.79 g/mol, XLogP of 6.16, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[3-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate is sourced from PubChem (CID 90656002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).